SCHEMBL2236629

SCHEMBL2236629

COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CC4CCN(C(=O)OC(C)(C)C)CC4C3)co2)C2CC2)c(C)c1

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 12/20 0.39
JAK2 O60674 1/20 0.36
JAK1 P23458 1/20 0.36
HCRTR1 O43613 1/20 0.34
HCRTR2 O43614 1/20 0.34
GPR119 Q8TDV5 4/20 0.34
EPHX2 P34913 1/20 0.34
KDM4E B2RXH2 1/20 0.34
ALDH1A1 P00352 1/20 0.34
HPGD P15428 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2236044 0.96 HCRTR1 (0.36) BDKRB1HCRTR1HCRTR2GPR119EPHX2
SCHEMBL1935117 0.91 MEN1 (0.39) BDKRB1GPR119EPHX2ALDH1A1
SCHEMBL2240612 0.90 BDKRB1 (0.39) BDKRB1HCRTR1HCRTR2
SCHEMBL1936722 0.87 HCRTR1 (0.39) BDKRB1HCRTR1HCRTR2
SCHEMBL12347221 0.86 BDKRB1 (0.44) BDKRB1GPR119EPHX2ALDH1A1
SCHEMBL12347068 0.85 SPR (0.38) BDKRB1
SCHEMBL2236057 0.85 CHRNA4 (0.40) BDKRB1HCRTR1HCRTR2
SCHEMBL2236232 0.85 CHRNA4 (0.37) BDKRB1HCRTR1HCRTR2
SCHEMBL12347061 0.85 BDKRB1 (0.47) BDKRB1HCRTR1HCRTR2
SCHEMBL12347058 0.85 BDKRB1 (0.47) BDKRB1HCRTR1HCRTR2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 BDKRB1 1/4885JAK2 1183/4885JAK1 1431/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 BDKRB1 1/4885JAK2 1551/4885JAK1 1707/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.